ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate

C14H16O3S — CID 18319598

IUPACethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(SC)c2OCC1
InChIInChI=1S/C14H16O3S/c1-3-16-14(15)11-7-8-17-13-10(9-11)5-4-6-12(13)18-2/h4-6,9H,3,7-8H2,1-2H3
InChIKeyJEFKXRFEXFQOPF-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.14
Rot. Bonds3

About ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate

ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 18319598) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID18319598
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Nameethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(SC)c2OCC1
InChIInChI=1S/C14H16O3S/c1-3-16-14(15)11-7-8-17-13-10(9-11)5-4-6-12(13)18-2/h4-6,9H,3,7-8H2,1-2H3
InChIKeyJEFKXRFEXFQOPF-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 18319598) is ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate is CCOC(=O)C1=Cc2cccc(SC)c2OCC1.
What is the InChIKey of ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is JEFKXRFEXFQOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-3-16-14(15)11-7-8-17-13-10(9-11)5-4-6-12(13)18-2/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 264.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 18319598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).